6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C30H16Br2N4 — CID 118445489

IUPAC6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3cccc(-c4ccc5cc(Br)c6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C30H16Br2N4/c31-23-15-19-8-10-25(35-27(19)29-21(23)6-2-12-33-29)17-4-1-5-18(14-17)26-11-9-20-16-24(32)22-7-3-13-34-30(22)28(20)36-26/h1-16H
InChIKeyOSPNSWHUXYNQLB-UHFFFAOYSA-N
MW592.29 g/mol
LogP8.74
Rot. Bonds2

About 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 118445489) has the molecular formula C30H16Br2N4 and a molecular weight of 592.29 g/mol. Its IUPAC name is 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID118445489
Molecular FormulaC30H16Br2N4
Molecular Weight592.29 g/mol
Exact Mass589.97
IUPAC Name6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3cccc(-c4ccc5cc(Br)c6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C30H16Br2N4/c31-23-15-19-8-10-25(35-27(19)29-21(23)6-2-12-33-29)17-4-1-5-18(14-17)26-11-9-20-16-24(32)22-7-3-13-34-30(22)28(20)36-26/h1-16H
InChIKeyOSPNSWHUXYNQLB-UHFFFAOYSA-N
XLogP8.74
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.29
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 118445489) is 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is Brc1cc2ccc(-c3cccc(-c4ccc5cc(Br)c6cccnc6c5n4)c3)nc2c2ncccc12.
What is the InChIKey of 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is OSPNSWHUXYNQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Br2N4/c31-23-15-19-8-10-25(35-27(19)29-21(23)6-2-12-33-29)17-4-1-5-18(14-17)26-11-9-20-16-24(32)22-7-3-13-34-30(22)28(20)36-26/h1-16H.
What are the key properties of 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 592.29 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118445489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).